GENERAL INFO

Title: 000107132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -503.501514014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4086 -0.3601 -0.3108 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9439 -72.8700 -67.8828 -2.1848 2.6749 2.1741

JOB |

Energies

Energy Value Units
SCF Done: -503.501526428 Eh
Zero-point correction 0.252408 Eh
Thermal correction to Energy 0.266902 Eh
Thermal correction to Enthalpy 0.267846 Eh
Thermal correction to Gibbs Free Energy 0.210809 Eh
Sum of electronic and zero-point Energies -503.249118 Eh
Sum of electronic and thermal Energies -503.234624 Eh
Sum of electronic and thermal Enthalpies -503.233680 Eh
Sum of electronic and thermal Free Energies -503.290717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 -0.3849 0.2733 0.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8097 -72.5419 -68.3813 1.8359 2.5890 -2.5776

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